5-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-[(2-methylpyridin-3-yl)oxy]pyrimidine

• ChemBase编号: 741374
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncnc(c1C)Oc1cccnc1C)C
• InChI: InChI=1S/C21H24N6O/c1-13(2)8-19-23-9-16-10-27(11-17(16)26-19)20-14(3)21(25-12-24-20)28-18-6-5-7-22-15(18)4/h5-7,9,12-13H,8,10-11H2,1-4H3
• InChIKey: NZTUBPMVYOMPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-[(2-methylpyridin-3-yl)oxy]pyrimidine
• IUPAC传统名: 5-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-[(2-methylpyridin-3-yl)oxy]pyrimidine
• 别名: 2-isobutyl-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6699917
• LogD (pH = 7.4): 3.933397
• Log P: 3.9380884
• 摩尔折射率: 109.2047 cm^3
• 极化性: 40.681553 Å^3
• 极化表面积: 76.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.95
• 极化表面积: 76.92 Å^2
• 可自由旋转的化学键: 5